1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 587614
• 分子式: C19H28FN3OS
• 平均质量: 365.5085232
• 单一同位素质量: 365.19371175
• SMILES: N1(C(=O)CCSC)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H28FN3OS/c1-25-14-8-19(24)23-9-4-5-16(15-23)21-10-12-22(13-11-21)18-7-3-2-6-17(18)20/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: BAIAVWFJJIIWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 1-(2-fluorophenyl)-4-{1-[3-(methylthio)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.160876
• LogD (pH = 7.4): 2.6367905
• Log P: 2.8403578
• 摩尔折射率: 103.3358 cm^3
• 极化性: 39.404224 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.5
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4